8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one

C21H22BClN2O3 — CID 174075055

IUPAC8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cnc2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)ccn2c1=O
InChIInChI=1S/C21H22BClN2O3/c1-13-12-24-17-11-14(9-10-25(17)19(13)26)15-7-6-8-16(18(15)23)22-27-20(2,3)21(4,5)28-22/h6-12H,1-5H3
InChIKeyUZPABLYMDDKHDB-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.62
Rot. Bonds2

About 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one

8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 174075055) has the molecular formula C21H22BClN2O3 and a molecular weight of 396.68 g/mol. Its IUPAC name is 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID174075055
Molecular FormulaC21H22BClN2O3
Molecular Weight396.68 g/mol
Exact Mass396.14
IUPAC Name8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cnc2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)ccn2c1=O
InChIInChI=1S/C21H22BClN2O3/c1-13-12-24-17-11-14(9-10-25(17)19(13)26)15-7-6-8-16(18(15)23)22-27-20(2,3)21(4,5)28-22/h6-12H,1-5H3
InChIKeyUZPABLYMDDKHDB-UHFFFAOYSA-N
XLogP3.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (CID 174075055) is 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cnc2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)ccn2c1=O.
What is the InChIKey of 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UZPABLYMDDKHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BClN2O3/c1-13-12-24-17-11-14(9-10-25(17)19(13)26)15-7-6-8-16(18(15)23)22-27-20(2,3)21(4,5)28-22/h6-12H,1-5H3.
What are the key properties of 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.68 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 174075055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).